CID 501242

3-pyridinol,2-[[(2,5-dimethylphenyl)methyl]sulfonyl]-

Structural Information

Molecular Formula
C14H15NO3S
SMILES
CC1=CC(=C(C=C1)C)CS(=O)(=O)C2=C(C=CC=N2)O
InChI
InChI=1S/C14H15NO3S/c1-10-5-6-11(2)12(8-10)9-19(17,18)14-13(16)4-3-7-15-14/h3-8,16H,9H2,1-2H3
InChIKey
WYSOHBTXZCLUNN-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfonyl]pyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.07727 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08455 160.7
[M+Na]+ 300.06649 170.5
[M-H]- 276.06999 165.7
[M+NH4]+ 295.11109 175.7
[M+K]+ 316.04043 165.5
[M+H-H2O]+ 260.07453 153.6
[M+HCOO]- 322.07547 176.6
[M+CH3COO]- 336.09112 194.3
[M+Na-2H]- 298.05194 164.1
[M]+ 277.07672 164.2
[M]- 277.07782 164.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.